1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C40H56N8O4 — CID 149139689

About 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 149139689) has the molecular formula C40H56N8O4 and a molecular weight of 712.94 g/mol. Its IUPAC name is 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 149139689
• Molecular Formula: C40H56N8O4
• Molecular Weight: 712.94 g/mol
• Exact Mass: 712.44
• IUPAC Name: 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CCC(CC)(CCC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)COC)n4c3)c3ccccc32)cc(C(C)(C)C)n1)N(C)C
• InChI: InChI=1S/C40H56N8O4/c1-11-40(12-2,47(8)9)22-21-30(49)35-42-32(38(3,4)5)23-33(43-35)44-37(50)41-29-18-19-31(28-16-14-13-15-27(28)29)52-26-17-20-34-45-46-36(48(34)24-26)39(6,7)25-51-10/h13-17,20,23-24,29,31H,11-12,18-19,21-22,25H2,1-10H3,(H2,41,42,43,44,50)/t29-,31+/m0/s1
• InChIKey: RHKJKXCBZQGQAZ-IGYGKHONSA-N
• XLogP: 7.60
• TPSA: 135.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.94
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 149139689) is 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CCC(CC)(CCC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)COC)n4c3)c3ccccc32)cc(C(C)(C)C)n1)N(C)C.

What is the InChIKey of 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is RHKJKXCBZQGQAZ-IGYGKHONSA-N. The full InChI is InChI=1S/C40H56N8O4/c1-11-40(12-2,47(8)9)22-21-30(49)35-42-32(38(3,4)5)23-33(43-35)44-37(50)41-29-18-19-31(28-16-14-13-15-27(28)29)52-26-17-20-34-45-46-36(48(34)24-26)39(6,7)25-51-10/h13-17,20,23-24,29,31H,11-12,18-19,21-22,25H2,1-10H3,(H2,41,42,43,44,50)/t29-,31+/m0/s1.

What are the key properties of 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 712.94 g/mol, XLogP of 7.60, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 149139689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).